methyl 5-ethyl-7-(1-ethylpyrazol-4-yl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C15H20N6O2S — CID 135636190

IUPACmethyl 5-ethyl-7-(1-ethylpyrazol-4-yl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCC1=C(C(=O)OC)C(c2cnn(CC)c2)n2nc(SC)nc2N1
InChIInChI=1S/C15H20N6O2S/c1-5-10-11(13(22)23-3)12(9-7-16-20(6-2)8-9)21-14(17-10)18-15(19-21)24-4/h7-8,12H,5-6H2,1-4H3,(H,17,18,19)
InChIKeyDSWVQIMPBPKDLH-UHFFFAOYSA-N
MW348.43 g/mol
LogP2.07
Rot. Bonds5

About methyl 5-ethyl-7-(1-ethylpyrazol-4-yl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

methyl 5-ethyl-7-(1-ethylpyrazol-4-yl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135636190) has the molecular formula C15H20N6O2S and a molecular weight of 348.43 g/mol. Its IUPAC name is methyl 5-ethyl-7-(1-ethylpyrazol-4-yl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethyl-7-(1-ethylpyrazol-4-yl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135636190
Molecular FormulaC15H20N6O2S
Molecular Weight348.43 g/mol
Exact Mass348.14
IUPAC Namemethyl 5-ethyl-7-(1-ethylpyrazol-4-yl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCC1=C(C(=O)OC)C(c2cnn(CC)c2)n2nc(SC)nc2N1
InChIInChI=1S/C15H20N6O2S/c1-5-10-11(13(22)23-3)12(9-7-16-20(6-2)8-9)21-14(17-10)18-15(19-21)24-4/h7-8,12H,5-6H2,1-4H3,(H,17,18,19)
InChIKeyDSWVQIMPBPKDLH-UHFFFAOYSA-N
XLogP2.07
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 5-ethyl-7-(1-ethylpyrazol-4-yl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

methyl (7S)-5-ethyl-7-(4-methoxyphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136783716
methyl 5-ethyl-7-(4-methoxyphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135773755
methyl 7-(2,3-dichlorophenyl)-5-ethyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135773748
methyl 7-[2-(difluoromethoxy)phenyl]-5-ethyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135773752
methyl (7R)-7-(4-chlorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1254215
ethyl (7S)-5-(chloromethyl)-2-methylsulfanyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 139074026
ethyl 5-(chloromethyl)-7-(4-methylphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135930738
methyl (7S)-5-ethyl-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136676077
methyl (7R)-7-(furan-2-yl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135759563
methyl 7-(furan-2-yl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2994533
methyl (7R)-7-(4-chlorophenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136842636
methyl 5-ethyl-7-(3-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135671841

Frequently Asked Questions

What is the IUPAC name of methyl 5-ethyl-7-(1-ethylpyrazol-4-yl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl 5-ethyl-7-(1-ethylpyrazol-4-yl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135636190) is methyl 5-ethyl-7-(1-ethylpyrazol-4-yl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 5-ethyl-7-(1-ethylpyrazol-4-yl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 5-ethyl-7-(1-ethylpyrazol-4-yl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)C(c2cnn(CC)c2)n2nc(SC)nc2N1.
What is the InChIKey of methyl 5-ethyl-7-(1-ethylpyrazol-4-yl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is DSWVQIMPBPKDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O2S/c1-5-10-11(13(22)23-3)12(9-7-16-20(6-2)8-9)21-14(17-10)18-15(19-21)24-4/h7-8,12H,5-6H2,1-4H3,(H,17,18,19).
What are the key properties of methyl 5-ethyl-7-(1-ethylpyrazol-4-yl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
methyl 5-ethyl-7-(1-ethylpyrazol-4-yl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 348.43 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethyl-7-(1-ethylpyrazol-4-yl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135636190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).